Materials Data on Sb3C2N(OF8)2 by Materials Project

Abstract

C2NO2Sb3F16 is Millerite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 38305-77-0 molecules and four Sb3F16 clusters. In each Sb3F16 cluster, there are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Sb–F bond distances ranging from 1.89–2.13 Å. In the second Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. In the third Sb5+ site, Sb5+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.